Self-assembled heterometallic Cu(II)–Na(I) coordination polymer with salen-type Schiff base ligand: structural analysis, antimicrobial, DFT and molecular docking study

IF 1.6 4区化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR

Transition Metal Chemistry Pub Date : 2024-12-09 DOI:10.1007/s11243-024-00621-7

Sandeepta Saha, Niladri Biswas, Manas Chowdhury, Kamal Kumar Ghosh, Corrado Rizzoli, Nayim Sepay, Sharmila Chakraborty, Mukut Chakraborty, Chirantan Roy Choudhury

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引用次数: 0

Abstract

In this work, one new heterometallic Cu(II)/Na(I) 3D coordination polymer [CuNa(Hhpmet)(H₂O)(OH)]_n (1) has been synthesized by using the Schiff base ligand namely, 2-[(E)-(2-hydroxyphenyl)methyleneamino]terephthalic acid [H₃hpmet], Cu(NO₃)₂.6H₂O and NaOH. Complex 1 was characterized by elemental analysis, FT-IR, UV–Vis, NMR spectroscopic measurements along with and single-crystal X-ray diffraction study. The single-crystal X-ray diffraction (XRD) analysis reveals that in complex 1, the copper (II) adopts a distorted square pyramidal geometry with the addition index parameter (τ) value 0.018 whereas Na(I) center possess tetrahedral geometry. Here, DFT study was carried out to give insight in HOMO–LUMO energy gap, MEP surface and topology analysis whereas Hirshfeld surface (HS) study further points toward packing interactions. In addition, complex 1 was investigated for its antibacterial efficacy toward Gram-positive and Gram-negative strains. Molecular docking assessed antibacterial potency of the complex 1 toward protein molecules.

Graphical Abstract

One new heterometallic Cu(II)/Na(I) 3D coordination polymer [CuNa(Hhpmet)(H₂O)(OH)]_n (1) has been synthesized and characterized. Complex 1 was characterized by elemental analysis, FT-IR, UV–Vis spectroscopic measurements and single-crystal X-ray diffraction study. The X-ray diffraction (XRD) analysis reveals that in complex 1, the copper (II) and Na(I) centers adopt a distorted square pyramidal and tetrahedral coordination geometry, respectively. The existence of vibrational structural distortion and intermolecular non-covalent interactions in complex 1 is well explained on the basis of Hirshfeld surface (HS) analysis. The high chemical reactivity of complex 1 was due to its very small HOMO–LUMO energy gap calculated by using density functional theory.

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带有salen型席夫碱配体的自组装异金属Cu(II) -Na (I)配位聚合物：结构分析、抗菌、DFT和分子对接研究

本文采用希夫碱配体2-[(E)-（2-羟基苯基）亚氨基]对苯二甲酸[H3hpmet]、Cu(NO3)2.6H2O和NaOH合成了一种新型Cu(II)/Na(I)三维配位聚合物[CuNa(Hhpmet)(H2O)(OH)]n(1)。配合物1通过元素分析、红外光谱、紫外可见光谱、核磁共振光谱以及单晶x射线衍射进行了表征。单晶x射线衍射（XRD）分析表明，在配合物1中，铜（II）呈畸变的方锥体形状，附加指标参数（τ）值为0.018，而Na(I)中心呈四面体形状。本文中，DFT研究主要针对HOMO-LUMO能隙、MEP表面和拓扑分析，而Hirshfeld表面（HS）研究则进一步指向堆积相互作用。此外，还研究了配合物1对革兰氏阳性和革兰氏阴性菌株的抑菌效果。分子对接评估了该复合物1对蛋白质分子的抗菌效力。摘要合成了一种新的Cu(II)/Na(I)三维配位聚合物[Cu (hpmet)(H2O)(OH)]n(1)]，并对其进行了表征。配合物1通过元素分析、FT-IR、UV-Vis光谱测量和单晶x射线衍射研究进行了表征。x射线衍射（XRD）分析表明，在配合物1中，铜（II）中心和钠(I)中心分别采用畸变的方锥体和四面体配位几何。在Hirshfeld表面（HS）分析的基础上，很好地解释了复合物1中振动结构畸变和分子间非共价相互作用的存在。根据密度泛函理论计算，配合物1具有非常小的HOMO-LUMO能隙，因此具有很高的化学反应活性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Transition Metal Chemistry 化学-无机化学与核化学

CiteScore

3.60

自引率

0.00%

发文量

审稿时长

1.3 months

期刊介绍： Transition Metal Chemistry is an international journal designed to deal with all aspects of the subject embodied in the title: the preparation of transition metal-based molecular compounds of all kinds (including complexes of the Group 12 elements), their structural, physical, kinetic, catalytic and biological properties, their use in chemical synthesis as well as their application in the widest context, their role in naturally occurring systems etc. Manuscripts submitted to the journal should be of broad appeal to the readership and for this reason, papers which are confined to more specialised studies such as the measurement of solution phase equilibria or thermal decomposition studies, or papers which include extensive material on f-block elements, or papers dealing with non-molecular materials, will not normally be considered for publication. Work describing new ligands or coordination geometries must provide sufficient evidence for the confident assignment of structural formulae; this will usually take the form of one or more X-ray crystal structures.